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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CF3CH2F (1,1,1,2-tetrafluoroethane)
1A' CS
1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3581 |
0.1906 |
0.0000 |
|
-0.4057 |
0.0043 |
0.0000 |
| C2 |
-1.1498 |
0.2395 |
0.0000 |
|
0.8945 |
-0.7611 |
0.0000 |
| F3 |
0.8348 |
1.4429 |
0.0000 |
|
-1.4240 |
-0.8666 |
0.0000 |
| F4 |
0.8348 |
-0.4332 |
1.0770 |
|
-0.5252 |
0.7802 |
1.0770 |
| F5 |
0.8348 |
-0.4332 |
-1.0770 |
|
-0.5252 |
0.7802 |
-1.0770 |
| F6 |
-1.6473 |
-1.0331 |
0.0000 |
|
1.9409 |
0.1176 |
0.0000 |
| H7 |
-1.4814 |
0.7646 |
0.8951 |
|
0.9339 |
-1.3809 |
0.8951 |
| H8 |
-1.4814 |
0.7646 |
-0.8951 |
|
0.9339 |
-1.3809 |
-0.8951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5087 |
1.3399 |
1.3327 |
1.3327 |
2.3494 |
2.1247 |
2.1247 |
| C2 |
1.5087 |
| 2.3210 |
2.3560 |
2.3560 |
1.3664 |
1.0894 |
1.0894 |
| F3 |
1.3399 |
2.3210 |
| 2.1633 |
2.1633 |
3.5059 |
2.5740 |
2.5740 |
| F4 |
1.3327 |
2.3560 |
2.1633 |
| 2.1539 |
2.7714 |
2.6139 |
3.2693 |
| F5 |
1.3327 |
2.3560 |
2.1633 |
2.1539 |
| 2.7714 |
3.2693 |
2.6139 |
| F6 |
2.3494 |
1.3664 |
3.5059 |
2.7714 |
2.7714 |
| 2.0151 |
2.0151 |
| H7 |
2.1247 |
1.0894 |
2.5740 |
2.6139 |
3.2693 |
2.0151 |
| 1.7901 |
| H8 |
2.1247 |
1.0894 |
2.5740 |
3.2693 |
2.6139 |
2.0151 |
1.7901 |
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Maximum atom distance is 3.5059Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.499 |
|
C2 |
C1 |
F3 |
108.982 |
|
C2 |
C1 |
F4 |
111.875 |
|
C2 |
C1 |
F5 |
111.875 |
|
F3 |
C1 |
F4 |
108.075 |
|
F3 |
C1 |
F5 |
108.075 |
|
F4 |
C1 |
F5 |
107.818 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.650 |
|
C1 |
C2 |
H8 |
108.650 |
|
F6 |
C2 |
H7 |
109.764 |
|
F6 |
C2 |
H8 |
109.764 |
|
H7 |
C2 |
H8 |
110.488 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.